2-pentyloctane-1-thiol

C13H28S — CID 170312154

IUPAC2-pentyloctane-1-thiol
SMILESCCCCCCC(CS)CCCCC
InChIInChI=1S/C13H28S/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyQDTKNRASVGOIFD-UHFFFAOYSA-N
MW216.43 g/mol
LogP5.08
Rot. Bonds10

About 2-pentyloctane-1-thiol

2-pentyloctane-1-thiol (PubChem CID 170312154) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 2-pentyloctane-1-thiol.

Molecular Properties

Compound Name2-pentyloctane-1-thiol
PubChem CID170312154
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name2-pentyloctane-1-thiol
SMILESCCCCCCC(CS)CCCCC
InChIInChI=1S/C13H28S/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h13-14H,3-12H2,1-2H3
InChIKeyQDTKNRASVGOIFD-UHFFFAOYSA-N
XLogP5.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.43
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-octyl-6-propylnonane-1,9-dithiol
CID 175780572
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104

Frequently Asked Questions

What is the IUPAC name of 2-pentyloctane-1-thiol?
The IUPAC name of 2-pentyloctane-1-thiol (CID 170312154) is 2-pentyloctane-1-thiol.
What is the SMILES notation for 2-pentyloctane-1-thiol?
The canonical SMILES for 2-pentyloctane-1-thiol is CCCCCCC(CS)CCCCC.
What is the InChIKey of 2-pentyloctane-1-thiol?
The InChIKey is QDTKNRASVGOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-3-5-7-9-11-13(12-14)10-8-6-4-2/h13-14H,3-12H2,1-2H3.
What are the key properties of 2-pentyloctane-1-thiol?
2-pentyloctane-1-thiol has a molecular weight of 216.43 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyloctane-1-thiol is sourced from PubChem (CID 170312154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).